Abstract

In this paper, we study the graphitization of the diamond surface with the [111] orientation using the ab initio molecular dynamics method. According to the results of the study, the growth of graphitization figures deep into the diamond phase is not observed: there is a simultaneous transformation, bypassing intermediate stages and stages. The C–C bond length in tetrahedra gradually increases, leading to its rupture and delamination of the diamond phase into graphite sheets. According to the study, the graphite sheets are oriented along the direction corresponding to the (111) face of the diamond, which is consistent with the set of the experimental data. With this value, the object of the study is closer to nanomaterials, for which the values of the activation energy of graphitization are significantly reduced, which is also consistent with numerous studies.

中文翻译：

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用分子动力学方法研究[111]取向金刚石表面的石墨化

摘要

在本文中，我们使用 ab initio 分子动力学方法研究了具有 [111] 取向的金刚石表面的石墨化。根据研究结果，未观察到深入金刚石相的石墨化图形的生长：存在同时转变，绕过中间阶段和阶段。四面体中的 C-C 键长逐渐增加，导致其破裂和金刚石相分层成石墨片。研究表明，石墨片沿金刚石（111）面对应的方向取向，与实验数据集一致。有了这个值，研究对象更接近纳米材料，其石墨化活化能的值显着降低，